methyl (4R)-2-hydroxy-4-(4-nitrophenyl)-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate

C20H15NO8 — CID 46914997

IUPACmethyl (4R)-2-hydroxy-4-(4-nitrophenyl)-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate
SMILESCOC(=O)C1(O)C[C@H](c2ccc([N+](=O)[O-])cc2)c2c(c3ccccc3oc2=O)O1
InChIInChI=1S/C20H15NO8/c1-27-19(23)20(24)10-14(11-6-8-12(9-7-11)21(25)26)16-17(29-20)13-4-2-3-5-15(13)28-18(16)22/h2-9,14,24H,10H2,1H3/t14-,20?/m1/s1
InChIKeyRJKLAFINNCBZTJ-QMRFKDRMSA-N
MW397.34 g/mol
LogP2.48
Rot. Bonds3

About methyl (4R)-2-hydroxy-4-(4-nitrophenyl)-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate

methyl (4R)-2-hydroxy-4-(4-nitrophenyl)-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate (PubChem CID 46914997) has the molecular formula C20H15NO8 and a molecular weight of 397.34 g/mol. Its IUPAC name is methyl (4R)-2-hydroxy-4-(4-nitrophenyl)-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-2-hydroxy-4-(4-nitrophenyl)-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate
PubChem CID46914997
Molecular FormulaC20H15NO8
Molecular Weight397.34 g/mol
Exact Mass397.08
IUPAC Namemethyl (4R)-2-hydroxy-4-(4-nitrophenyl)-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate
SMILESCOC(=O)C1(O)C[C@H](c2ccc([N+](=O)[O-])cc2)c2c(c3ccccc3oc2=O)O1
InChIInChI=1S/C20H15NO8/c1-27-19(23)20(24)10-14(11-6-8-12(9-7-11)21(25)26)16-17(29-20)13-4-2-3-5-15(13)28-18(16)22/h2-9,14,24H,10H2,1H3/t14-,20?/m1/s1
InChIKeyRJKLAFINNCBZTJ-QMRFKDRMSA-N
XLogP2.48
TPSA129.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-fluorophenyl)-2-hydroxy-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate
CID 134944898
methyl (4S)-4-(furan-2-yl)-2-hydroxy-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate
CID 46914999
methyl (2R,4R)-9-chloro-2-hydroxy-5-oxo-4-phenyl-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate
CID 11784013
(4S)-4-(4-nitrophenyl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione
CID 7348630
(2S,4S)-2-ethoxy-4-(4-nitrophenyl)-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one
CID 102090932
3-acetyl-2-amino-4-(4-nitrophenyl)-4H-pyrano[3,2-c]chromen-5-one
CID 101372648
methyl (5S)-3-hydroxy-5-(4-nitrophenyl)dioxolane-3-carboxylate
CID 135000813
methyl (2S,4R)-2-hydroxy-4-phenyl-3,4-dihydrobenzo[h]chromene-2-carboxylate
CID 56931553
2-hydroxy-4-(2-methoxyphenyl)-2-methyl-3,4-dihydropyrano[3,2-c]chromen-5-one
CID 71498651
7-(4-nitrophenyl)-7,9,10,11-tetrahydrochromeno[3,2-c]chromene-6,8-dione
CID 57380802
methyl 3-(4-cyanophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 91972986
methyl (2R,3R)-3-(4-cyanophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 97037847

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-2-hydroxy-4-(4-nitrophenyl)-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate?
The IUPAC name of methyl (4R)-2-hydroxy-4-(4-nitrophenyl)-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate (CID 46914997) is methyl (4R)-2-hydroxy-4-(4-nitrophenyl)-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate.
What is the SMILES notation for methyl (4R)-2-hydroxy-4-(4-nitrophenyl)-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate?
The canonical SMILES for methyl (4R)-2-hydroxy-4-(4-nitrophenyl)-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate is COC(=O)C1(O)C[C@H](c2ccc([N+](=O)[O-])cc2)c2c(c3ccccc3oc2=O)O1.
What is the InChIKey of methyl (4R)-2-hydroxy-4-(4-nitrophenyl)-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate?
The InChIKey is RJKLAFINNCBZTJ-QMRFKDRMSA-N. The full InChI is InChI=1S/C20H15NO8/c1-27-19(23)20(24)10-14(11-6-8-12(9-7-11)21(25)26)16-17(29-20)13-4-2-3-5-15(13)28-18(16)22/h2-9,14,24H,10H2,1H3/t14-,20?/m1/s1.
What are the key properties of methyl (4R)-2-hydroxy-4-(4-nitrophenyl)-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate?
methyl (4R)-2-hydroxy-4-(4-nitrophenyl)-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate has a molecular weight of 397.34 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-2-hydroxy-4-(4-nitrophenyl)-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate is sourced from PubChem (CID 46914997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).